3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzouran-1-one
| Internal ID | b1c60023-d633-4c7e-ad8d-51ded02ac44e |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3S)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)OC2C3=C(C=CC=C3O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)O[C@@H]2C3=C(C=CC=C3O)O |
| InChI | InChI=1S/C15H12O5/c1-7-5-8-12(11(18)6-7)15(19)20-14(8)13-9(16)3-2-4-10(13)17/h2-6,14,16-18H,1H3/t14-/m0/s1 |
| InChI Key | AXNRJZYZYVZLFZ-AWEZNQCLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H12O5 |
| Molecular Weight | 272.25 g/mol |
| Exact Mass | 272.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.5636 | 56.36% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7075 | 70.75% |
| OATP2B1 inhibitior | - | 0.7057 | 70.57% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | - | 0.3812 | 38.12% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5897 | 58.97% |
| P-glycoprotein inhibitior | - | 0.8340 | 83.40% |
| P-glycoprotein substrate | - | 0.9559 | 95.59% |
| CYP3A4 substrate | - | 0.5083 | 50.83% |
| CYP2C9 substrate | - | 0.5603 | 56.03% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | + | 0.5238 | 52.38% |
| CYP2C9 inhibition | + | 0.8675 | 86.75% |
| CYP2C19 inhibition | + | 0.5725 | 57.25% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | + | 0.7574 | 75.74% |
| CYP2C8 inhibition | - | 0.7613 | 76.13% |
| CYP inhibitory promiscuity | + | 0.7849 | 78.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4538 | 45.38% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | + | 0.7801 | 78.01% |
| Skin irritation | - | 0.5337 | 53.37% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7436 | 74.36% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7033 | 70.33% |
| skin sensitisation | - | 0.8775 | 87.75% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6182 | 61.82% |
| Acute Oral Toxicity (c) | III | 0.5183 | 51.83% |
| Estrogen receptor binding | + | 0.8268 | 82.68% |
| Androgen receptor binding | + | 0.7288 | 72.88% |
| Thyroid receptor binding | + | 0.5908 | 59.08% |
| Glucocorticoid receptor binding | + | 0.8068 | 80.68% |
| Aromatase binding | + | 0.6168 | 61.68% |
| PPAR gamma | + | 0.7528 | 75.28% |
| Honey bee toxicity | - | 0.9486 | 94.86% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9844 | 98.44% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.56% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.92% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.68% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.57% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.86% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.99% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.69% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.24% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.89% | 93.03% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.47% | 96.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.18% | 91.79% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.00% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.51% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162869428 |
| LOTUS | LTS0018253 |
| wikiData | Q104920665 |